4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile

C47H27N7 — CID 163507053

About 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile

4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile (PubChem CID 163507053) has the molecular formula C47H27N7 and a molecular weight of 689.78 g/mol. Its IUPAC name is 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
• PubChem CID: 163507053
• Molecular Formula: C47H27N7
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.23
• IUPAC Name: 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
• SMILES: N#Cc1cc(C#N)c2c(c1)C(c1ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)cc1C#N)N=C(c1ccccc1)N2
• InChI: InChI=1S/C47H27N7/c48-26-29-23-32(28-50)45-38(24-29)46(52-47(51-45)30-11-3-1-4-12-30)35-20-19-34(25-31(35)27-49)54-40-18-10-8-16-37(40)44-42(54)22-21-41-43(44)36-15-7-9-17-39(36)53(41)33-13-5-2-6-14-33/h1-25,46H,(H,51,52)
• InChIKey: CZKXQWBHACOIBY-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 105.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?

The IUPAC name of 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile (CID 163507053) is 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile.

What is the SMILES notation for 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?

The canonical SMILES for 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile is N#Cc1cc(C#N)c2c(c1)C(c1ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)cc1C#N)N=C(c1ccccc1)N2.

What is the InChIKey of 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?

The InChIKey is CZKXQWBHACOIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7/c48-26-29-23-32(28-50)45-38(24-29)46(52-47(51-45)30-11-3-1-4-12-30)35-20-19-34(25-31(35)27-49)54-40-18-10-8-16-37(40)44-42(54)22-21-41-43(44)36-15-7-9-17-39(36)53(41)33-13-5-2-6-14-33/h1-25,46H,(H,51,52).

What are the key properties of 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?

4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile has a molecular weight of 689.78 g/mol, XLogP of 10.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile is sourced from PubChem (CID 163507053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).